MMsINC Database Search


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MMsINC code: MMs03065694

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C)c1cc(OC)ccc1C(N)C1CC1

InChI:

InChI=1/C12H17NO2/c1-14-9-5-6-10(11(7-9)15-2)12(13)8-3-4-8/h5-8,12H,3-4,13H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5452 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.77927	SlogP: 2.2091	Reactive groups: 0

Topological Properties
Globularity: 0.0798449	Sterimol/B1: 2.82884	Sterimol/B2: 3.32646	Sterimol/B3: 3.61482
Sterimol/B4: 6.20914	Sterimol/L: 13.1019

Surface and Volume Properties
Accessible surface: 435.033	Positive charged surface: 336.411	Negative charged surface: 98.6216	Volume: 217.875
Hydrophobic surface: 344.81	Hydrophilic surface: 90.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.